5-methyl-5-{1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}-3-[2-(morpholin-4-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 348919
• 分子式: C21H32N4O3S
• 平均质量: 420.56878
• 单一同位素质量: 420.2195119
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2sc(cc2)C)CC1)C)CCN1CCOCC1
• Canonical SMILES: O=C1NC(C(=O)N1CCN1CCOCC1)(C)C1CCN(CC1)Cc1ccc(s1)C
• InChI: InChI=1S/C21H32N4O3S/c1-16-3-4-18(29-16)15-24-7-5-17(6-8-24)21(2)19(26)25(20(27)22-21)10-9-23-11-13-28-14-12-23/h3-4,17H,5-15H2,1-2H3,(H,22,27)
• InChIKey: NSXBAHFSRALOBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-{1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}-3-[2-(morpholin-4-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-methyl-5-{1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}-3-[2-(morpholin-4-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-methyl-5-{1-[(5-methyl-2-thienyl)methyl]-4-piperidinyl}-3-[2-(4-morpholinyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.613094
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8753841
• LogD (pH = 7.4): 0.42194876
• Log P: 1.988944
• 摩尔折射率: 114.3229 cm^3
• 极化性: 44.21337 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.81
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6